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CHEMBRIDGE-ZINC04978037

 MMsINC code: MMs00816869
Type: Ionized
Formula: C18H25N4O2+
SMILES:   O(C)c1c(C)c(OC)ccc1C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H24N4O2/c1-14-16(23-2)6-5-15(17(14)24-3)13-21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4-8H,9-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -2.86836  SlogP: 0.97372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882761  Sterimol/B1: 2.69117  Sterimol/B2: 4.32591  Sterimol/B3: 4.48326
  Sterimol/B4: 6.50874  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 593.035  Positive charged surface: 500.971  Negative charged surface: 92.0645  Volume: 336.375
  Hydrophobic surface: 531.849  Hydrophilic surface: 61.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00816868
CHEMBRIDGE-ZINC04978037